Information card for entry 4132612

Structure parameters

• Formula: C94 H53.6 O33.7 V1.1 Zr6
• Calculated formula: C94 H53.6 O33.12 V1.02 Zr6
• Title of publication: Single-Atom-Based Vanadium Oxide Catalysts Supported on Metal-Organic Frameworks: Selective Alcohol Oxidation and Structure-Activity Relationship.
• Authors of publication: Otake, Ken-Ichi; Cui, Yuexing; Buru, Cassandra T.; Li, Zhanyong; Hupp, Joseph T.; Farha, Omar K.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 28
• Pages of publication: 8652 - 8656
• a: 39.554 ± 0.003 Å
• b: 39.554 ± 0.003 Å
• c: 16.43 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 22261 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 191
• Hermann-Mauguin space group symbol: P 6/m m m
• Hall space group symbol: -P 6 2
• Residual factor for all reflections: 0.0963
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.2307
• Weighted residual factors for all reflections included in the refinement: 0.2487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No